Search results for "FUNCTIONAL"
showing 10 items of 4822 documents
A theoretical study of the collinear reaction F+H2→HF+H using multiconfigurational second-order perturbation theory (CASPT2)
1993
Abstract The second-order perturbation method (CASPT2) with a single state multiconfigurational reference function generated in complete active self-consistent field (CASSCF) calculations has been used to compute the collinear barrier height, saddle point geometry, and exothermicity of the reaction F+H 2 →HF+H. Comparison with full configuration (FCI) calculations with small basis sets shows that the CASPT2 method is capable of reproducing accurately the exact benchmark results correlating seven electrons. Large atomic natural orbital basis sets are used at the seven- and nine-electron level of correlation. With the largest ANO basis set used, F[7s6p5d4f2g]/H[6s5p4d2f], the computed nine-el…
On the nature of parr functions to predict the most reactive sites along organic polar reactions
2013
Abstract Very recently, local electrophilic and nucleophilic “Parr functions” were empirically introduced (L.R. Domingo, P. Perez, J.A. Saez RSC Adv. 3 (2013) 1486) in order to properly characterize the most reactive sites along polar chemical reactions. This Letter reports a theoretical advance to the new methodology by identifying these quantities with key Fukui descriptors of the spin-polarized density functional theory . Given such framework properly incorporates the treatment of both charge-transfer and spin-polarization, this finding provides a significant insight and substantial step forward within the field of a chemical reactivity theory based on the conceptual framework of density…
Quantum chemistry of the excited state: 2005 overview
2005
The present contribution contains an overview of quantum-chemical methods and strategies to compute and interpret spectroscopic and photochemical phenomena in molecular systems. The state of the art for the quantum chemistry of the excited state is reviewed, focusing in the advantages and disadvantages of the most commonly employed computational methods, from the single configurational procedures like CI-Singles (CIS), propagator approaches, and Coupled-Cluster (CC) techniques, to the more sophisticated multiconfigurational treatments, with particular emphasis on perturbation theory, the CASPT2 approach. Also, a short summary on the performance, lights, and shadows of the popular TDDFT meth…
La evaluación del abuso sexual en personas con discapacidad intelectual: proceso de construcción y validación de un instrumento de autoinforme
2018
Las personas con diversidad funcional presentan ciertas limitaciones en el funcionamiento desu día a día, lo que les convierten en dependientes de sus cuidadores principales, quedando su cuerpo expuesto a ellos. Además, presentan menos recursos para detectar y defenderse ante situaciones de abuso. Estos factores, entre otros, hacen que se conviertan en un colectivo vulnerable al abuso sexual. Pero en la detección de las víctimas potenciales, nos encontramos con limitaciones en comprensión y lectoescritura, lo que hace cuestionar la fiabilidad de la información obtenida. El objetivo de este estudio, es la elaboración de un instrumento fiable y válido que se adapte a las características de la…
“If you take away my phone, you take away my life...” Community Narratives about the Social Implications of Mobile phone Usage for Livelihood Security
2019
Smallholder farmers in developing regions like sub-Saharan Africa still grapple with development challenges like poverty, illiteracy, food insecurity, poor infrastructures like roads and limited access to learning opportunities. Moreover, amidst all these challenges, these possess mobile phones as they continuously engage in diverse livelihood activities. Echoed in previous research, mobile phones are the most diffused technologies available in many rural communities. Yet, most mobile technological interventions are urban-based projects neglecting rural locales in harnessing mobile phone usage. More so, mobile for development research uses quantitative methods which limits proper interrogat…
Primo Convegno Nazionale della Società dei territorialisti e delle territorialiste: tra approccio multidisciplinare, ritorno alla terra, valore umano…
2014
Prendendo spunto dal Primo Convegno Nazionale della Società dei Territorialisti e delle Territorialiste, che ha avuto luogo a Milano nei giorni del 17 e 18 maggio 2013, si riflette e si ripercorre la via che ha portato la pianificazione territoriale da un approccio al territorio per parti separate a quello di una lettura e progettazione di tipo sistemico ed organico che mira al superamento della precedente settorialità: l’approccio territorialista. La visione e il metodo territorialista implementa la multidisciplinarietà propria della pianificazione territoriale coinvolgendo l’identità dei luoghi, la partecipazione degli abitanti, la produzione sociale e condivisa di paesaggi, la proposta d…
Ab initio simulation of (Ba,Sr)TiO3 and (Ba,Ca)TiO3 perovskite solid solutions
2019
This research was supported by the ERA-NET HarvEnPiez project. Many thanks to R. Dovesi, M.M. Kržmanc and D. Gryaznov for fruitful discussions.
In-vitro antioxidant capacity and cytoprotective/cytotoxic effects upon Caco-2 cells of red tilapia (Oreochromis spp.) viscera hydrolysates.
2019
Abstract The antioxidant capacity of red tilapia viscera hydrolysates (RTVH) with different degrees of hydrolysis (DH) as well as their ultrafiltration membrane fractions, were analyzed using different chemical assays. Their protective effects against oxidative stress were evaluated using H2O2-stressed human intestinal differentiated Caco-2. The highest antioxidant capacity was obtained with a DH of 42.5% (RTVH-A) and its
Flamed pyrolysis titanium oxide as functional coating for Al substrate
2009
Design of a modular locomotion system for autonomous mobile robots
2021
Autonomous mobile robots are becoming more popular today and are successfully integrated into many civil and industrial projects. In the industrial sectors flexibility and modularity have an important role, so the production can be diversified and achieved with low costs. This paper presents the conceptual and functional design of a modular locomotion system for an autonomous mobile platform that can be configured according to the needs of the industrial environment it serves. The architecture of the locomotion system is based on a spring suspension system and three types of wheels: conventional wheels, omnidirectional wheels and mechanum wheels. The calculations for the chosen suspension s…